data_18510 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18510 _Entry.Title ; NMR solution structure of Midi peptide designed based on m-conotoxins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-08 _Entry.Accession_date 2012-06-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'The structure of Midi peptide, synthetic bioactive compound analogues of m-conotoxins KIIIA from Conus kinoshital and BuIIIC from Conus bullatus' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Natalia Dyubankova . . . 18510 2 Eveline Lescrinier . . . 18510 3 Marijke Stevens . . . 18510 4 Jan Tytgat . . . 18510 5 Piet Herdewijn . . . 18510 6 Steve Peigneur . . . 18510 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18510 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BuIIIC . 18510 KIIIA . 18510 m-conotoxin . 18510 NMR . 18510 peptide . 18510 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18510 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 18510 '1H chemical shifts' 76 18510 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-20 2012-06-08 update BMRB 'update entry citation' 18510 1 . . 2012-06-26 2012-06-08 original author 'original release' 18510 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LU6 'BMRB Entry Tracking System' 18510 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 18510 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22773842 _Citation.Full_citation . _Citation.Title 'Design of bioactive peptides from naturally occurring -conotoxin structures.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 37 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 31382 _Citation.Page_last 31392 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Marijke Stevens . . . 18510 1 2 Steve Peigneur . . . 18510 1 3 Natalia Dyubankova . . . 18510 1 4 Eveline Lescrinier . . . 18510 1 5 Piet Herdewijn . . . 18510 1 6 Jan Tytgat . . . 18510 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18510 _Assembly.ID 1 _Assembly.Name m-conotoxin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 m-conotoxin 1 $m-conotoxin A . yes native no no . . . 18510 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 m-conotoxin 1 CYS 1 1 SG . 1 m-conotoxin 1 CYS 13 13 SG . m-conotoxin 1 SYS SG . m-conotoxin 13 CYS SG 18510 1 2 disulfide single . 1 m-conotoxin 1 CYS 3 3 SG . 1 m-conotoxin 1 CYS 14 14 SG . m-conotoxin 3 SYS SG . m-conotoxin 14 CYS SG 18510 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_m-conotoxin _Entity.Sf_category entity _Entity.Sf_framecode m-conotoxin _Entity.Entry_ID 18510 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name m-conotoxin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID 1 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CNCSRWARDHSRCC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1700.943 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CYS . 18510 1 2 2 ASN . 18510 1 3 3 CYS . 18510 1 4 4 SER . 18510 1 5 5 ARG . 18510 1 6 6 TRP . 18510 1 7 7 ALA . 18510 1 8 8 ARG . 18510 1 9 9 ASP . 18510 1 10 10 HIS . 18510 1 11 11 SER . 18510 1 12 12 ARG . 18510 1 13 13 CYS . 18510 1 14 14 CYS . 18510 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . CYS 1 1 18510 1 . ASN 2 2 18510 1 . CYS 3 3 18510 1 . SER 4 4 18510 1 . ARG 5 5 18510 1 . TRP 6 6 18510 1 . ALA 7 7 18510 1 . ARG 8 8 18510 1 . ASP 9 9 18510 1 . HIS 10 10 18510 1 . SER 11 11 18510 1 . ARG 12 12 18510 1 . CYS 13 13 18510 1 . CYS 14 14 18510 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18510 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $m-conotoxin . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18510 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18510 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $m-conotoxin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18510 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18510 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 m-conotoxin 'natural abundance' . . 1 $m-conotoxin . . 2 . . mM . . . . 18510 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18510 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18510 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18510 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 18510 1 temperature 278 . K 18510 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18510 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 3.851 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18510 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18510 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18510 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18510 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 cryoprobe . . 18510 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18510 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18510 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18510 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18510 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18510 1 5 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18510 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18510 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 18510 1 H 1 water protons . . . . ppm 4.9745 internal direct 1 . . . . . . . . . 18510 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18510 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 18510 1 2 '2D 1H-1H NOESY' . . . 18510 1 3 '2D 1H-1H TOCSY' . . . 18510 1 4 '2D 1H-13C HSQC' . . . 18510 1 5 '2D 1H-13C HSQC-TOCSY' . . . 18510 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 CYS HA H 1 4.031 0.020 . 1 . . . 1 1 CYS HA . 18510 1 2 . 1 1 1 1 CYS HB2 H 1 2.627 0.020 . 1 . . . 1 1 CYS HB2 . 18510 1 3 . 1 1 1 1 CYS HB3 H 1 2.627 0.020 . 1 . . . 1 1 CYS HB3 . 18510 1 4 . 1 1 1 1 CYS CA C 13 50.68 0.300 . 1 . . . 1 1 CYS CA . 18510 1 5 . 1 1 1 1 CYS CB C 13 40.00 0.300 . 1 . . . 1 1 CYS CB . 18510 1 6 . 1 1 2 2 ASN H H 1 8.461 0.020 . 1 . . . 1 2 ASN H . 18510 1 7 . 1 1 2 2 ASN HA H 1 4.205 0.020 . 1 . . . 1 2 ASN HA . 18510 1 8 . 1 1 2 2 ASN HB2 H 1 2.287 0.020 . 2 . . . 1 2 ASN HB2 . 18510 1 9 . 1 1 2 2 ASN HB3 H 1 2.175 0.020 . 2 . . . 1 2 ASN HB3 . 18510 1 10 . 1 1 2 2 ASN HD21 H 1 6.495 0.020 . 1 . . . 1 2 ASN HD21 . 18510 1 11 . 1 1 2 2 ASN HD22 H 1 6.495 0.020 . 1 . . . 1 2 ASN HD22 . 18510 1 12 . 1 1 2 2 ASN CA C 13 49.78 0.300 . 1 . . . 1 2 ASN CA . 18510 1 13 . 1 1 2 2 ASN CB C 13 35.90 0.300 . 1 . . . 1 2 ASN CB . 18510 1 14 . 1 1 3 3 CYS H H 1 8.353 0.020 . 1 . . . 1 3 CYS H . 18510 1 15 . 1 1 3 3 CYS HA H 1 4.184 0.020 . 1 . . . 1 3 CYS HA . 18510 1 16 . 1 1 3 3 CYS HB2 H 1 2.236 0.020 . 2 . . . 1 3 CYS HB2 . 18510 1 17 . 1 1 3 3 CYS HB3 H 1 2.627 0.020 . 2 . . . 1 3 CYS HB3 . 18510 1 18 . 1 1 3 3 CYS CA C 13 51.53 0.300 . 1 . . . 1 3 CYS CA . 18510 1 19 . 1 1 3 3 CYS CB C 13 37.60 0.300 . 1 . . . 1 3 CYS CB . 18510 1 20 . 1 1 4 4 SER H H 1 7.829 0.020 . 1 . . . 1 4 SER H . 18510 1 21 . 1 1 4 4 SER HA H 1 3.876 0.020 . 1 . . . 1 4 SER HA . 18510 1 22 . 1 1 4 4 SER HB2 H 1 3.250 0.020 . 2 . . . 1 4 SER HB2 . 18510 1 23 . 1 1 4 4 SER HB3 H 1 3.341 0.020 . 2 . . . 1 4 SER HB3 . 18510 1 24 . 1 1 4 4 SER CA C 13 55.10 0.300 . 1 . . . 1 4 SER CA . 18510 1 25 . 1 1 4 4 SER CB C 13 60.06 0.300 . 1 . . . 1 4 SER CB . 18510 1 26 . 1 1 5 5 ARG H H 1 8.119 0.020 . 1 . . . 1 5 ARG H . 18510 1 27 . 1 1 5 5 ARG HA H 1 3.479 0.020 . 1 . . . 1 5 ARG HA . 18510 1 28 . 1 1 5 5 ARG HB2 H 1 0.931 0.020 . 2 . . . 1 5 ARG HB2 . 18510 1 29 . 1 1 5 5 ARG HB3 H 1 1.002 0.020 . 2 . . . 1 5 ARG HB3 . 18510 1 30 . 1 1 5 5 ARG HG2 H 1 0.528 0.020 . 2 . . . 1 5 ARG HG2 . 18510 1 31 . 1 1 5 5 ARG HG3 H 1 0.610 0.020 . 2 . . . 1 5 ARG HG3 . 18510 1 32 . 1 1 5 5 ARG HD2 H 1 2.349 0.020 . 1 . . . 1 5 ARG HD2 . 18510 1 33 . 1 1 5 5 ARG HD3 H 1 2.349 0.020 . 1 . . . 1 5 ARG HD3 . 18510 1 34 . 1 1 5 5 ARG CA C 13 54.40 0.300 . 1 . . . 1 5 ARG CA . 18510 1 35 . 1 1 5 5 ARG CB C 13 27.09 0.300 . 1 . . . 1 5 ARG CB . 18510 1 36 . 1 1 5 5 ARG CG C 13 24.07 0.300 . 1 . . . 1 5 ARG CG . 18510 1 37 . 1 1 5 5 ARG CD C 13 39.97 0.300 . 1 . . . 1 5 ARG CD . 18510 1 38 . 1 1 6 6 TRP H H 1 7.443 0.020 . 1 . . . 1 6 TRP H . 18510 1 39 . 1 1 6 6 TRP HA H 1 4.114 0.020 . 1 . . . 1 6 TRP HA . 18510 1 40 . 1 1 6 6 TRP HB2 H 1 2.637 0.020 . 2 . . . 1 6 TRP HB2 . 18510 1 41 . 1 1 6 6 TRP HB3 H 1 2.833 0.020 . 2 . . . 1 6 TRP HB3 . 18510 1 42 . 1 1 6 6 TRP HE3 H 1 7.018 0.020 . 1 . . . 1 6 TRP HE3 . 18510 1 43 . 1 1 6 6 TRP HZ2 H 1 6.673 0.020 . 1 . . . 1 6 TRP HZ2 . 18510 1 44 . 1 1 6 6 TRP HZ3 H 1 6.573 0.020 . 1 . . . 1 6 TRP HZ3 . 18510 1 45 . 1 1 6 6 TRP CA C 13 54.22 0.300 . 1 . . . 1 6 TRP CA . 18510 1 46 . 1 1 6 6 TRP CB C 13 40.00 0.300 . 1 . . . 1 6 TRP CB . 18510 1 47 . 1 1 6 6 TRP CE3 C 13 117.7 0.300 . 1 . . . 1 6 TRP CE3 . 18510 1 48 . 1 1 6 6 TRP CZ2 C 13 114.3 0.300 . 1 . . . 1 6 TRP CZ2 . 18510 1 49 . 1 1 6 6 TRP CZ3 C 13 121.7 0.300 . 1 . . . 1 6 TRP CZ3 . 18510 1 50 . 1 1 7 7 ALA H H 1 7.176 0.020 . 1 . . . 1 7 ALA H . 18510 1 51 . 1 1 7 7 ALA HA H 1 3.671 0.020 . 1 . . . 1 7 ALA HA . 18510 1 52 . 1 1 7 7 ALA HB1 H 1 0.795 0.020 . 1 . . . 1 7 ALA HB1 . 18510 1 53 . 1 1 7 7 ALA HB2 H 1 0.795 0.020 . 1 . . . 1 7 ALA HB2 . 18510 1 54 . 1 1 7 7 ALA HB3 H 1 0.795 0.020 . 1 . . . 1 7 ALA HB3 . 18510 1 55 . 1 1 7 7 ALA CA C 13 49.50 0.300 . 1 . . . 1 7 ALA CA . 18510 1 56 . 1 1 7 7 ALA CB C 13 16.30 0.300 . 1 . . . 1 7 ALA CB . 18510 1 57 . 1 1 8 8 ARG H H 1 7.849 0.020 . 1 . . . 1 8 ARG H . 18510 1 58 . 1 1 8 8 ARG HA H 1 3.587 0.020 . 1 . . . 1 8 ARG HA . 18510 1 59 . 1 1 8 8 ARG HB2 H 1 1.251 0.020 . 1 . . . 1 8 ARG HB2 . 18510 1 60 . 1 1 8 8 ARG HB3 H 1 1.251 0.020 . 1 . . . 1 8 ARG HB3 . 18510 1 61 . 1 1 8 8 ARG HG2 H 1 1.104 0.020 . 1 . . . 1 8 ARG HG2 . 18510 1 62 . 1 1 8 8 ARG HG3 H 1 1.104 0.020 . 1 . . . 1 8 ARG HG3 . 18510 1 63 . 1 1 8 8 ARG HD2 H 1 2.631 0.020 . 1 . . . 1 8 ARG HD2 . 18510 1 64 . 1 1 8 8 ARG HD3 H 1 2.631 0.020 . 1 . . . 1 8 ARG HD3 . 18510 1 65 . 1 1 8 8 ARG CA C 13 54.30 0.300 . 1 . . . 1 8 ARG CA . 18510 1 66 . 1 1 8 8 ARG CB C 13 27.10 0.300 . 1 . . . 1 8 ARG CB . 18510 1 67 . 1 1 8 8 ARG CG C 13 24.10 0.300 . 1 . . . 1 8 ARG CG . 18510 1 68 . 1 1 8 8 ARG CD C 13 40.00 0.300 . 1 . . . 1 8 ARG CD . 18510 1 69 . 1 1 9 9 ASP H H 1 7.641 0.020 . 1 . . . 1 9 ASP H . 18510 1 70 . 1 1 9 9 ASP HA H 1 4.003 0.020 . 1 . . . 1 9 ASP HA . 18510 1 71 . 1 1 9 9 ASP HB2 H 1 2.074 0.020 . 1 . . . 1 9 ASP HB2 . 18510 1 72 . 1 1 9 9 ASP HB3 H 1 2.074 0.020 . 1 . . . 1 9 ASP HB3 . 18510 1 73 . 1 1 9 9 ASP CA C 13 51.01 0.300 . 1 . . . 1 9 ASP CA . 18510 1 74 . 1 1 9 9 ASP CB C 13 37.80 0.300 . 1 . . . 1 9 ASP CB . 18510 1 75 . 1 1 10 10 HIS H H 1 7.712 0.020 . 1 . . . 1 10 HIS H . 18510 1 76 . 1 1 10 10 HIS HA H 1 3.989 0.020 . 1 . . . 1 10 HIS HA . 18510 1 77 . 1 1 10 10 HIS HB2 H 1 2.434 0.020 . 2 . . . 1 10 HIS HB2 . 18510 1 78 . 1 1 10 10 HIS HB3 H 1 2.677 0.020 . 2 . . . 1 10 HIS HB3 . 18510 1 79 . 1 1 10 10 HIS HD1 H 1 9.673 0.020 . 1 . . . 1 10 HIS HD1 . 18510 1 80 . 1 1 10 10 HIS HD2 H 1 6.878 0.020 . 1 . . . 1 10 HIS HD2 . 18510 1 81 . 1 1 10 10 HIS HE1 H 1 6.652 0.020 . 1 . . . 1 10 HIS HE1 . 18510 1 82 . 1 1 10 10 HIS CA C 13 50.89 0.300 . 1 . . . 1 10 HIS CA . 18510 1 83 . 1 1 10 10 HIS CB C 13 40.10 0.300 . 1 . . . 1 10 HIS CB . 18510 1 84 . 1 1 10 10 HIS CD2 C 13 111.3 0.300 . 1 . . . 1 10 HIS CD2 . 18510 1 85 . 1 1 10 10 HIS CE1 C 13 125.6 0.300 . 1 . . . 1 10 HIS CE1 . 18510 1 86 . 1 1 11 11 SER H H 1 7.768 0.020 . 1 . . . 1 11 SER H . 18510 1 87 . 1 1 11 11 SER HA H 1 3.867 0.020 . 1 . . . 1 11 SER HA . 18510 1 88 . 1 1 11 11 SER HB2 H 1 3.394 0.020 . 2 . . . 1 11 SER HB2 . 18510 1 89 . 1 1 11 11 SER HB3 H 1 3.434 0.020 . 2 . . . 1 11 SER HB3 . 18510 1 90 . 1 1 11 11 SER CA C 13 55.84 0.300 . 1 . . . 1 11 SER CA . 18510 1 91 . 1 1 11 11 SER CB C 13 60.09 0.300 . 1 . . . 1 11 SER CB . 18510 1 92 . 1 1 12 12 ARG H H 1 8.180 0.020 . 1 . . . 1 12 ARG H . 18510 1 93 . 1 1 12 12 ARG HA H 1 3.669 0.020 . 1 . . . 1 12 ARG HA . 18510 1 94 . 1 1 12 12 ARG HB2 H 1 1.292 0.020 . 2 . . . 1 12 ARG HB2 . 18510 1 95 . 1 1 12 12 ARG HB3 H 1 1.338 0.020 . 2 . . . 1 12 ARG HB3 . 18510 1 96 . 1 1 12 12 ARG HG2 H 1 1.111 0.020 . 1 . . . 1 12 ARG HG2 . 18510 1 97 . 1 1 12 12 ARG HG3 H 1 1.111 0.020 . 1 . . . 1 12 ARG HG3 . 18510 1 98 . 1 1 12 12 ARG HD2 H 1 2.644 0.020 . 1 . . . 1 12 ARG HD2 . 18510 1 99 . 1 1 12 12 ARG HD3 H 1 2.644 0.020 . 1 . . . 1 12 ARG HD3 . 18510 1 100 . 1 1 12 12 ARG CA C 13 54.58 0.300 . 1 . . . 1 12 ARG CA . 18510 1 101 . 1 1 12 12 ARG CB C 13 26.90 0.300 . 1 . . . 1 12 ARG CB . 18510 1 102 . 1 1 12 12 ARG CG C 13 24.20 0.300 . 1 . . . 1 12 ARG CG . 18510 1 103 . 1 1 12 12 ARG CD C 13 40.00 0.300 . 1 . . . 1 12 ARG CD . 18510 1 104 . 1 1 13 13 CYS H H 1 7.897 0.020 . 1 . . . 1 13 CYS H . 18510 1 105 . 1 1 13 13 CYS HA H 1 4.014 0.020 . 1 . . . 1 13 CYS HA . 18510 1 106 . 1 1 13 13 CYS HB2 H 1 2.575 0.020 . 2 . . . 1 13 CYS HB2 . 18510 1 107 . 1 1 13 13 CYS HB3 H 1 2.677 0.020 . 2 . . . 1 13 CYS HB3 . 18510 1 108 . 1 1 13 13 CYS CA C 13 53.66 0.300 . 1 . . . 1 13 CYS CA . 18510 1 109 . 1 1 13 13 CYS CB C 13 40.10 0.300 . 1 . . . 1 13 CYS CB . 18510 1 110 . 1 1 14 14 CYS H H 1 7.558 0.020 . 1 . . . 1 14 CYS H . 18510 1 111 . 1 1 14 14 CYS HA H 1 3.940 0.020 . 1 . . . 1 14 CYS HA . 18510 1 112 . 1 1 14 14 CYS HB2 H 1 2.364 0.020 . 2 . . . 1 14 CYS HB2 . 18510 1 113 . 1 1 14 14 CYS HB3 H 1 2.653 0.020 . 2 . . . 1 14 CYS HB3 . 18510 1 114 . 1 1 14 14 CYS CA C 13 52.66 0.300 . 1 . . . 1 14 CYS CA . 18510 1 115 . 1 1 14 14 CYS CB C 13 40.10 0.300 . 1 . . . 1 14 CYS CB . 18510 1 stop_ save_